N-(2H-1,3-benzodioxol-5-yl)-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase ID: 219860
• Molecular Formular: C20H17NO6
• Molecular Mass: 367.35208
• Monoisotopic Mass: 367.10558727
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C20H17NO6/c1-11-14-4-3-13(22)9-17(14)27-20(24)15(11)5-7-19(23)21-12-2-6-16-18(8-12)26-10-25-16/h2-4,6,8-9,22H,5,7,10H2,1H3,(H,21,23)
• InChIKey: JONMALJSGJICNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide

Database IDs

• PubChem SID: 164275770
• PubChem CID: 6225760

CALCULATED PROPERTIES

• Acid pKa: 7.775967
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7988904
• LogD (pH = 7.4): 2.6498017
• Log P: 2.8011703
• Molar Refractivity: 97.0802 cm^3
• Polarizability: 36.96764 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds